1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride

C28H45ClN8O2 — CID 173433968

IUPAC1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)NC(C)(C)C)N(C)c1c(C)cc(C)cc1C.[H]/N=C(\NC(N)=O)N(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H26N4O.C12H18N4O.ClH/c1-10-8-11(2)13(12(3)9-10)20(7)14(17)18-15(21)19-16(4,5)6;1-7-5-8(2)10(9(3)6-7)16(4)11(13)15-12(14)17;/h8-9H,1-7H3,(H3,17,18,19,21);5-6H,1-4H3,(H4,13,14,15,17);1H
InChIKeyYRNYPLSLZSMANQ-UHFFFAOYSA-N
MW561.18 g/mol
LogP5.15
Rot. Bonds2

About 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride

1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride (PubChem CID 173433968) has the molecular formula C28H45ClN8O2 and a molecular weight of 561.18 g/mol. Its IUPAC name is 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride
PubChem CID173433968
Molecular FormulaC28H45ClN8O2
Molecular Weight561.18 g/mol
Exact Mass560.34
IUPAC Name1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)NC(C)(C)C)N(C)c1c(C)cc(C)cc1C.[H]/N=C(\NC(N)=O)N(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H26N4O.C12H18N4O.ClH/c1-10-8-11(2)13(12(3)9-10)20(7)14(17)18-15(21)19-16(4,5)6;1-7-5-8(2)10(9(3)6-7)16(4)11(13)15-12(14)17;/h8-9H,1-7H3,(H3,17,18,19,21);5-6H,1-4H3,(H4,13,14,15,17);1H
InChIKeyYRNYPLSLZSMANQ-UHFFFAOYSA-N
XLogP5.15
TPSA150.43 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.18
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea
CID 57152046
3-(diaminomethylidene)-1-methyl-1-(2,4,6-trimethylphenyl)guanidine
CID 20543702
2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
CID 115163983
1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine
CID 177044470
3-tert-butyl-1-(2,4-dimethylphenyl)-1-methylurea
CID 115695066
1-tert-butyl-3-(3,5-dimethylphenyl)urea
CID 6469320
[N-(tert-butylcarbamoyl)carbamimidoyl]azanide;yttrium
CID 168847602
4-amino-N,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide
CID 115156292
2-(N-acetyl-2,4,6-trimethylanilino)-N-tert-butylacetamide
CID 113169988
N-carbamoyl-2-(N,3,5-trimethylanilino)acetamide
CID 47294515
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
(N,N-dipropylcarbamimidoyl)urea
CID 141477803

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride?
The IUPAC name of 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride (CID 173433968) is 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride is Cl.[H]/N=C(\NC(=O)NC(C)(C)C)N(C)c1c(C)cc(C)cc1C.[H]/N=C(\NC(N)=O)N(C)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride?
The InChIKey is YRNYPLSLZSMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C12H18N4O.ClH/c1-10-8-11(2)13(12(3)9-10)20(7)14(17)18-15(21)19-16(4,5)6;1-7-5-8(2)10(9(3)6-7)16(4)11(13)15-12(14)17;/h8-9H,1-7H3,(H3,17,18,19,21);5-6H,1-4H3,(H4,13,14,15,17);1H.
What are the key properties of 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride?
1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride has a molecular weight of 561.18 g/mol, XLogP of 5.15, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;[N-methyl-N-(2,4,6-trimethylphenyl)carbamimidoyl]urea;hydrochloride is sourced from PubChem (CID 173433968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).